Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 137, Issue 1, Pages 74-88Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0010-4655(01)00172-2
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We describe the implementation of analytical Hartree-Fock gradients for periodic systems in the code CRYSTAL, emphasizing the technical aspects of this task. The code is now capable of calculating analytical derivatives with respect to nuclear coordinates for systems periodic in 0, 1, 2 and 3 dimensions (i.e. molecules, polymers, slabs and solids). Both closed-shell restricted and unrestricted Hartree-Fock gradients have been implemented. A comparison with numerical derivatives shows that the forces are highly accurate. (C) 2001 Elsevier Science B.V. All rights reserved.
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